Two-Dimensional Transition Metal Dichalcogenides: A Theory and Simulation Perspective.

Two-dimensional transition metal dichalcogenides (2D TMDs) are a promising class of functional materials for fundamental physics explorations and applications in next-generation electronics, catalysis, quantum technologies, and energy-related fields. Theory and simulations have played a pivotal role in recent advancements, from understanding physical properties and discovering new materials to elucidating synthesis processes and designing novel devices. The key has been developments in theory, deep learning, molecular dynamics, high-throughput computations, and multiscale methods.

Molecular Dynamics of Catalyst-Free Edge Elongation of Boron Nitride Nanotubes Coaxially Grown on Single-Walled Carbon Nanotubes.

Recent advances in low-dimensional materials have enabled the synthesis of single-walled carbon nanotubes encapsulated in hexagonal boron nitride (BN) nanotubes (SWCNT@BNNT), creating one-dimensional van der Waals (vdW) heterostructures. However, controlling the quality and crystallinity of BNNT on the surface of SWCNTs using chemical vapor deposition (CVD) remains a challenge. To better understand the growth mechanism of the BNNT in SWCNT@BNNT, we conducted molecular dynamics (MD) simulations using empirical potentials.

Rabies Vaccination for Sheep and Goats: Influence of Booster on Persistence of Antibody Response.

Infrequent rabies cases occur in Israel, endangering humans and animals. While dogs receive mandatory vaccinations, farm animals are vaccinated voluntarily. However, optimal vaccination protocol for small ruminants is lacking.

A Quantum Mechanical MP2 Study of the Electronic Effect of Nonplanarity on the Carbon Pyramidalization of Fullerene C.

Among C's diverse functionalities, its potential application in CO sequestration has gained increasing interest. However, the processes involved are sensitive to the molecule's electronic structure, aspects of which remain debated and require greater precision. To address this, we performed structural optimization of fullerene C using the QM MP2/6-31G* method.

Mechanisms of Defect-Mediated Memristive Behavior in MoS Monolayer.

The switching dynamics of a Au∥V@MoS atomristor is explored by first-principles computations of the atomic-configuration energy and electron transport. It is found that external bias can reduce the energy barrier between the two (high- and low-) conduction states, to achieve nonvolatile resistive switching. We find that the force acting on the switching atom is a combination of electrostatic force (while its charge is induced both electrostatically and chemically) and also by electron-wind, whose effect may hinder the writing process at larger bias.

Cathode-Electrolyte Interphase Engineering toward Fast-Charging LiFePO Cathodes by Flash Carbon Coating.

Lithium iron phosphate (LiFePO, LFP) batteries are widely used in electric vehicles and energy storage systems due to their excellent cycling stability, affordability and safety. However, the rate performance of LFP remains limited due to its low intrinsic electronic and ionic conductivities. In this work, an ex situ flash carbon coating method is developed to enhance the interfacial properties for fast charging.

Atomic-Resolution Vibrational Mapping of Bilayer Borophene.

The successful synthesis of borophene beyond the monolayer limit has expanded the family of two-dimensional boron nanomaterials. While atomic-resolution topographic imaging has been previously reported, vibrational mapping has the potential to reveal deeper insight into the chemical bonding and electronic properties of bilayer borophene. Herein, inelastic electron tunneling spectroscopy (IETS) is used to resolve the low-energy vibrational and electronic properties of bilayer-α (BL-α) borophene on Ag(111) at the atomic scale.

Mechanical Efficiency of Photochromic Nanomotors, From First Principles.

Photochromic molecular motors hold promise for a multitude of potential applications in fields ranging from medicine to communications and structural repair. Yet, it is still a challenge to predict their mechanical efficiency. Here, azobenzene is explored as a representative light-driven nanomotor and estimate its quantum yield of photoisomerization and maximum mechanical efficiency.

Rational Design of Earth-Abundant Catalysts toward Sustainability.

Catalysis is crucial for clean energy, green chemistry, and environmental remediation, but traditional methods rely on expensive and scarce precious metals. This review addresses this challenge by highlighting the promise of earth-abundant catalysts and the recent advancements in their rational design. Innovative strategies such as physics-inspired descriptors, high-throughput computational techniques, and artificial intelligence (AI)-assisted design with machine learning (ML) are explored, moving beyond time-consuming trial-and-error approaches.

Nondestructive flash cathode recycling.

Effective recycling of end-of-life Li-ion batteries (LIBs) is essential due to continuous accumulation of battery waste and gradual depletion of battery metal resources. The present closed-loop solutions include destructive conversion to metal compounds, by destroying the entire three-dimensional morphology of the cathode through continuous thermal treatment or harsh wet extraction methods, and direct regeneration by lithium replenishment. Here, we report a solvent- and water-free flash Joule heating (FJH) method combined with magnetic separation to restore fresh cathodes from waste cathodes, followed by solid-state relithiation.

Electrothermal mineralization of per- and polyfluoroalkyl substances for soil remediation.

Per- and polyfluoroalkyl substances (PFAS) are persistent and bioaccumulative pollutants that can easily accumulate in soil, posing a threat to environment and human health. Current PFAS degradation processes often suffer from low efficiency, high energy and water consumption, or lack of generality. Here, we develop a rapid electrothermal mineralization (REM) process to remediate PFAS-contaminated soil.

Unlocking the Potential: Atomically Thin 2D Fluoritene from Exfoliated Fluorite Ore and Its Electrochemical Activity.

Fluorite mineral holds significant importance because of its optoelectronic properties and wide range of applications. Here, we report the successful exfoliation of bulk fluorite ore (calcium fluoride, CaF) crystals into atomically thin two-dimensional fluoritene (2D CaF) using a highly scalable liquid-phase exfoliation method. The microscopic and spectroscopy characterizations show the formation of (111) plane-oriented 2D CaF sheets with exfoliation-induced material strain due to bond breaking, leading to the changes in lattice parameter.

Theoretical study of adsorption properties and CO oxidation reaction on surfaces of higher tungsten boride.

Most modern catalysts are based on precious metals and rear-earth elements, making some of organic synthesis reactions economically insolvent. Density functional theory calculations are used here to describe several differently oriented surfaces of the higher tungsten boride WB, together with their catalytic activity for the CO oxidation reaction. Based on our findings, WB appears to be an efficient alternative catalyst for CO oxidation.

Electric Field Effects in Flash Joule Heating Synthesis.

Flash Joule heating has emerged as an ultrafast, scalable, and versatile synthesis method for nanomaterials, such as graphene. Here, we experimentally and theoretically deconvolute the contributions of thermal and electrical processes to the synthesis of graphene by flash Joule heating. While traditional methods of graphene synthesis involve purely chemical or thermal driving forces, our results show that the presence of charge and the resulting electric field in a graphene precursor catalyze the formation of graphene.

Superhard and Superconducting Bilayer Borophene.

Two-dimensional superconductors, especially the covalent metals such as borophene, have received significant attention due to their new fundamental physics, as well as potential applications. Furthermore, the bilayer borophene has recently ignited interest due to its high stability and versatile properties. Here, the mechanical and superconducting properties of bilayer-δ6 borophene are explored by means of first-principles computations and anisotropic Migdal-Eliashberg analytics.

Synthesis Landscapes for Ammonia Borane Chemical Vapor Deposition of -BN and BNNT: Unraveling Reactions and Intermediates from First-Principles.

Planar hexagonal boron nitride (-BN) and tubular BN nanotube (BNNT), known for their superior mechanical and thermal properties, as well as wide electronic band gap, hold great potential for nanoelectronic and optoelectronic devices. Chemical vapor deposition has demonstrated the best way to scalable synthesis of high-quality BN nanomaterials. Yet, the atomistic understanding of reactions from precursors to product-material remains elusive, posing challenges for experimental design.

Persistence of Anti-Rabies Antibody Response in Horses Following Vaccination.

Rabies is a fatal zoonotic disease affecting all mammalian species. It is caused by the rabies virus and is prevalent worldwide. Horses are not commonly infected with rabies but their vaccination is recommended due to the potential zoonotic risk.

Creating chirality in the nearly two dimensions.

Structural chirality, defined as the lack of mirror symmetry in materials' atomic structure, is only meaningful in three-dimensional space. Yet two-dimensional (2D) materials, despite their small thickness, can show chirality that enables prominent asymmetric optical, electrical and magnetic properties. In this Perspective, we first discuss the possible definition and mathematical description of '2D chiral materials', and the intriguing physics enabled by structural chirality in van der Waals 2D homobilayers and heterostructures, such as circular dichroism, chiral plasmons and the nonlinear Hall effect.

A Global Perspective on Oral Vaccination of Wildlife against Rabies.

The long-term mitigation of human-domestic animal-wildlife conflicts is complex and difficult. Over the last 50 yr, the primary biomedical concepts and actualized collaborative global field applications of oral rabies vaccination to wildlife serve as one dramatic example that revolutionized the field of infectious disease management of free-ranging animals. Oral vaccination of wildlife occurred in diverse locales within Africa, Eurasia, the Middle East, and North America.

Enhanced As-COF nanochannels as a high-capacity anode for K and Ca-ion batteries.

Covalent organic frameworks can be used for next-generation rechargeable metal-ion batteries due to their controllable spatial and chemical architectures and plentiful elemental reserves. In this study, the arsenic-based covalent organic framework (As-COF) is designed by employing the geometrical symmetry of a semiconducting phosphazene-based covalent organic framework that uses -phenylenediamine as a linker and hexachorocyclotriphosphazene as an As-containing monomer in a -like spatial configuration. The As-COF with engineered nanochannels demonstrates exceptional anodic behavior for potassium (K) and calcium (Ca) ion batteries.

Kinetically Controlled Synthesis of Metallic Glass Nanoparticles with Expanded Composition Space.

Nanoscale metallic glasses offer opportunities for investigating fundamental properties of amorphous solids and technological applications in biomedicine, microengineering, and catalysis. However, their top-down fabrication is limited by bulk counterpart availability, and bottom-up synthesis remains underexplored due to strict formation conditions. Here, a kinetically controlled flash carbothermic reaction is developed, featuring ultrafast heating (>10 K s) and cooling rates (>10 K s), for synthesizing metallic glass nanoparticles within milliseconds.

Accelerating multielectron reduction at CuO nanograins interfaces with controlled local electric field.

Regulating electron transport rate and ion concentrations in the local microenvironment of active site can overcome the slow kinetics and unfavorable thermodynamics of CO electroreduction. However, simultaneous optimization of both kinetics and thermodynamics is hindered by synthetic constraints and poor mechanistic understanding. Here we leverage laser-assisted manufacturing for synthesizing CuO bipyramids with controlled tip angles and abundant nanograins, and elucidate the mechanism of the relationship between electron transport/ion concentrations and electrocatalytic performance.

Large effective magnetic fields from chiral phonons in rare-earth halides.

Time-reversal symmetry (TRS) is pivotal for materials' optical, magnetic, topological, and transport properties. Chiral phonons, characterized by atoms rotating unidirectionally around their equilibrium positions, generate dynamic lattice structures that break TRS. Here, we report that coherent chiral phonons, driven by circularly polarized terahertz light pulses, polarize the paramagnetic spins in cerium fluoride in a manner similar to that of a quasi-static magnetic field on the order of 1 tesla.

Controlled Growth of Single-Crystal Graphene Wafers on Twin-Boundary-Free Cu(111) Substrates.

Single-crystal graphene (SCG) wafers are needed to enable mass-electronics and optoelectronics owing to their excellent properties and compatibility with silicon-based technology. Controlled synthesis of high-quality SCG wafers can be done exploiting single-crystal Cu(111) substrates as epitaxial growth substrates recently. However, current Cu(111) films prepared by magnetron sputtering on single-crystal sapphire wafers still suffer from in-plane twin boundaries, which degrade the SCG chemical vapor deposition.

Electronic Properties of ZnVNbN Alloys to Model Novel Materials for Light-Emitting Diodes.

We propose the ZnVNbN alloy as a new promising material for optoelectronic applications, in particular for light-emitting diodes (LEDs). We perform accurate electronic-structure calculations of the alloy for several concentrations using density-functional theory with meta-GGA exchange-correlation functional TB09. The band gap is found to vary between 2.